methyl 5-acetyloxyoctanoate

C11H20O4 — CID 539496

IUPACmethyl 5-acetyloxyoctanoate
SMILESCCCC(CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C11H20O4/c1-4-6-10(15-9(2)12)7-5-8-11(13)14-3/h10H,4-8H2,1-3H3
InChIKeyHDTOWGXOBDOTGE-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.06
Rot. Bonds7

About methyl 5-acetyloxyoctanoate

methyl 5-acetyloxyoctanoate (PubChem CID 539496) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 5-acetyloxyoctanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxyoctanoate
PubChem CID539496
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 5-acetyloxyoctanoate
SMILESCCCC(CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C11H20O4/c1-4-6-10(15-9(2)12)7-5-8-11(13)14-3/h10H,4-8H2,1-3H3
InChIKeyHDTOWGXOBDOTGE-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxyoctanoate?
The IUPAC name of methyl 5-acetyloxyoctanoate (CID 539496) is methyl 5-acetyloxyoctanoate.
What is the SMILES notation for methyl 5-acetyloxyoctanoate?
The canonical SMILES for methyl 5-acetyloxyoctanoate is CCCC(CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxyoctanoate?
The InChIKey is HDTOWGXOBDOTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-6-10(15-9(2)12)7-5-8-11(13)14-3/h10H,4-8H2,1-3H3.
What are the key properties of methyl 5-acetyloxyoctanoate?
methyl 5-acetyloxyoctanoate has a molecular weight of 216.28 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxyoctanoate is sourced from PubChem (CID 539496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).